ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate

C13H18N2O2S — CID 24702026

IUPACethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
SMILESCCOC(=O)CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-2-17-13(16)10-15(9-8-12(14)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,18)
InChIKeyYYECRCPNRBMQRK-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.73
Rot. Bonds7

About ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate

ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate (PubChem CID 24702026) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
PubChem CID24702026
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
SMILESCCOC(=O)CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-2-17-13(16)10-15(9-8-12(14)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,18)
InChIKeyYYECRCPNRBMQRK-UHFFFAOYSA-N
XLogP1.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
CID 61487413
3-(N-hexylanilino)propanethioamide
CID 29006609
3-[N-(2-fluoroethyl)anilino]propanethioamide
CID 80694071
ethyl 2-[propyl(pyridin-4-yl)amino]acetate
CID 62006270
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
CID 115981947
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate?
The IUPAC name of ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate (CID 24702026) is ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate.
What is the SMILES notation for ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate?
The canonical SMILES for ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate is CCOC(=O)CN(CCC(N)=S)c1ccccc1.
What is the InChIKey of ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate?
The InChIKey is YYECRCPNRBMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-17-13(16)10-15(9-8-12(14)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,14,18).
What are the key properties of ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate?
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate has a molecular weight of 266.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate is sourced from PubChem (CID 24702026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).